Structure of Periodic Crystals and Quasicrystals in Ultrathin Films of Ba-Ti-O.

ABSTRACT

We model the remarkable thin-film Ba-Ti-O structures formed by heat treatment of an initial perovskite BaTiO3 thin film on a Pt(111) surface. All structures contain a rumpled Ti-O network with all Ti threefold coordinated with O, and with Ba occupying the larger. mainly Ti7O7, pores. The quasicrystal structue is a simple decoration of three types of tiles square, triangle and 30° rhombus, with edge lengths 6.85 Å, joined edge-to-edge in a quasicrystalline pattern; observed periodic crystals in ultrathin film Ba-Ti-O are built from these and other tiles. Simulated STM images reproduce the patterns seen experimentally, and identify the bright protrusions as Ba atoms. The models are consistent with all experimental observations.